forked from lijiext/lammps
97 lines
3.4 KiB
Plaintext
Executable File
97 lines
3.4 KiB
Plaintext
Executable File
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix nve/sphere command :h3
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fix nve/sphere/omp command :h3
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[Syntax:]
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fix ID group-ID nve/sphere :pre
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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nve/sphere = style name of this fix command :l
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zero or more keyword/value pairs may be appended :l
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keyword = {update} :l
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{update} value = {dipole}
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dipole = update orientation of dipole moment during integration :pre
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:ule
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[Examples:]
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fix 1 all nve/sphere
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fix 1 all nve/sphere update dipole :pre
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[Description:]
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Perform constant NVE integration to update position, velocity, and
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angular velocity for finite-size spherical particles in the group each
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timestep. V is volume; E is energy. This creates a system trajectory
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consistent with the microcanonical ensemble.
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This fix differs from the "fix nve"_fix_nve.html command, which
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assumes point particles and only updates their position and velocity.
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If the {update} keyword is used with the {dipole} value, then the
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orientation of the dipole moment of each particle is also updated
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during the time integration. This option should be used for models
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where a dipole moment is assigned to finite-size particles,
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e.g. spheroids via use of the "atom_style hybrid sphere
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dipole"_atom_style.html command.
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:line
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Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in "Section_accelerate"_Section_accelerate.html
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.
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These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
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use the "suffix"_suffix.html command in your input script.
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See "Section_accelerate"_Section_accelerate.html of the manual for
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more instructions on how to use the accelerated styles effectively.
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:line
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various "output
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commands"_Section_howto.html#howto_15. No parameter of this fix can
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be used with the {start/stop} keywords of the "run"_run.html command.
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This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:]
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This fix requires that atoms store torque and angular velocity (omega)
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and a radius as defined by the "atom_style sphere"_atom_style.html
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command. If the {dipole} keyword is used, then they must also store a
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dipole moment as defined by the "atom_style dipole"_atom_style.html
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command.
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All particles in the group must be finite-size spheres. They cannot
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be point particles.
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[Related commands:]
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"fix nve"_fix_nve.html, "fix nve/asphere"_fix_nve_asphere.html
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[Default:] none
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